CID 508860

2-amino-n-[2-[[(3r)-1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-(trifluoromethoxy)benzamide

Structural Information

Molecular Formula
C20H24F3N5O4
SMILES
CC1=C(C(=NO1)C)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)OC(F)(F)F)N
InChI
InChI=1S/C20H24F3N5O4/c1-11-16(12(2)32-27-11)10-28-6-5-13(9-28)26-18(29)8-25-19(30)15-7-14(3-4-17(15)24)31-20(21,22)23/h3-4,7,13H,5-6,8-10,24H2,1-2H3,(H,25,30)(H,26,29)/t13-/m1/s1
InChIKey
RETXPICLLHFQGR-CYBMUJFWSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.17804 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.18532 203.6
[M+Na]+ 478.16726 208.2
[M-H]- 454.17076 208.1
[M+NH4]+ 473.21186 210.7
[M+K]+ 494.14120 205.7
[M+H-H2O]+ 438.17530 192.3
[M+HCOO]- 500.17624 219.3
[M+CH3COO]- 514.19189 238.0
[M+Na-2H]- 476.15271 199.9
[M]+ 455.17749 200.8
[M]- 455.17859 200.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.